2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase ID: 620287
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: n1c(ccn1C)NC(=O)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)CC(=O)Nc1ccn(n1)C
• InChI: InChI=1S/C19H30N6O2/c1-4-9-25-11-8-19(7-5-18(25)27)15-24(13-12-22(19)2)14-17(26)20-16-6-10-23(3)21-16/h4,6,10H,1,5,7-9,11-15H2,2-3H3,(H,20,21,26)
• InChIKey: HDBHTSKOUJJYAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC Traditional name: 2-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]-N-(1-methylpyrazol-3-yl)acetamide
• Synonyms: 2-(9-allyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)-N-(1-methyl-1H-pyrazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.393695
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.540144
• LogD (pH = 7.4): -0.77157724
• Log P: 0.219179
• Molar Refractivity: 118.3905 cm^3
• Polarizability: 40.295097 Å^3
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -2.59
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 5